Centre for Computational Science, University College London, Gordon Street, London WC1H 0AJ, UK.
Institute for Informatics, Science Park 904, University of Amsterdam, 1098 XH Amsterdam, The Netherlands.
Philos Trans A Math Phys Eng Sci. 2021 May 17;379(2197):20200067. doi: 10.1098/rsta.2020.0067. Epub 2021 Mar 29.
With the relentless rise of computer power, there is a widespread expectation that computers can solve the most pressing problems of science, and even more besides. We explore the limits of computational modelling and conclude that, in the domains of science and engineering which are relatively simple and firmly grounded in theory, these methods are indeed powerful. Even so, the availability of code, data and documentation, along with a range of techniques for validation, verification and uncertainty quantification, are essential for building trust in computer-generated findings. When it comes to complex systems in domains of science that are less firmly grounded in theory, notably biology and medicine, to say nothing of the social sciences and humanities, computers can create the illusion of objectivity, not least because the rise of big data and machine-learning pose new challenges to reproducibility, while lacking true explanatory power. We also discuss important aspects of the natural world which cannot be solved by digital means. In the long term, renewed emphasis on analogue methods will be necessary to temper the excessive faith currently placed in digital computation. This article is part of the theme issue 'Reliability and reproducibility in computational science: implementing verification, validation and uncertainty quantification '.
随着计算机能力的持续提升,人们普遍期望计算机能够解决科学领域最紧迫的问题,甚至解决更多问题。我们探讨了计算建模的局限性,并得出结论,在相对简单且有坚实理论基础的科学和工程领域,这些方法确实具有强大的功能。即便如此,代码、数据和文档的可用性,以及一系列用于验证、确认和不确定性量化的技术,对于建立对计算机生成结果的信任至关重要。当涉及到生物学和医学等理论基础较弱的科学领域的复杂系统时,更不用说社会科学和人文学科了,计算机可以制造出客观性的假象,这主要是因为大数据和机器学习的兴起对可重复性提出了新的挑战,同时缺乏真正的解释力。我们还讨论了无法通过数字手段解决的自然世界的重要方面。从长远来看,需要重新强调模拟方法,以缓和目前对数字计算的过度信任。本文是“计算科学的可靠性和可重复性:实施验证、确认和不确定性量化”主题的一部分。